2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide

C18H20BrClN2O3S2 — CID 51342686

IUPAC2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrClN2O3S2/c1-27(24,25)22(17-7-5-15(19)6-8-17)12-18(23)21-9-10-26-13-14-3-2-4-16(20)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,21,23)
InChIKeyMEIYOGDSAWGDSJ-UHFFFAOYSA-N
MW491.86 g/mol
LogP3.92
Rot. Bonds9

About 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide

2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 51342686) has the molecular formula C18H20BrClN2O3S2 and a molecular weight of 491.86 g/mol. Its IUPAC name is 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID51342686
Molecular FormulaC18H20BrClN2O3S2
Molecular Weight491.86 g/mol
Exact Mass489.98
IUPAC Name2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrClN2O3S2/c1-27(24,25)22(17-7-5-15(19)6-8-17)12-18(23)21-9-10-26-13-14-3-2-4-16(20)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,21,23)
InChIKeyMEIYOGDSAWGDSJ-UHFFFAOYSA-N
XLogP3.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.86
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034988
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2223195
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51342685
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43892382
2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219983
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223990
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 43898643
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 2283477
2-(2-chloro-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219561
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
2-(4-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2292030
N-(2-benzylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 51342885

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide (CID 51342686) is 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide is CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is MEIYOGDSAWGDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN2O3S2/c1-27(24,25)22(17-7-5-15(19)6-8-17)12-18(23)21-9-10-26-13-14-3-2-4-16(20)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,21,23).
What are the key properties of 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide?
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 491.86 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 51342686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).